1-[2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 300859
• Molecular Formular: C14H17BF2O3
• Molecular Mass: 282.0907864
• Monoisotopic Mass: 282.12388124
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)C(=O)C)F
• Canonical SMILES: Fc1cc(C(=O)C)c(cc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C14H17BF2O3/c1-8(18)9-6-12(17)10(7-11(9)16)15-19-13(2,3)14(4,5)20-15/h6-7H,1-5H3
• InChIKey: NDJMQXWRZUTNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
• Synonyms: 4-Acetyl-2,5-difluorophenylboronic acid pinacol ester; 4-Acetyl-2,5-difluorobenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22419259

CALCULATED PROPERTIES

• Acid pKa: 14.753847
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4879
• LogD (pH = 7.4): 3.4879
• Log P: 3.4879
• Molar Refractivity: 66.5487 cm^3
• Polarizability: 27.13828 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%